Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:36:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 119 98 27 4364 3263 479 Max 121 99 28 4367 3287 482 Sum 4303 3559 979 157129 117895 17253 bravais-lattice index = 14 lattice parameter (alat) = 16.0640 a.u. unit-cell volume = 2470.1205 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.063994 celldm(2)= 1.000000 celldm(3)= 0.688061 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.688061 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.453360 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) As 5.00 74.92160 As( 1.00) Sb 5.00 121.76000 Sb( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3440305 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3440305 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3440305 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3440305 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3440305 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3440305 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3440305 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3440305 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3440305 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3440305 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3440305 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3440305 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3633399), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7266798), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3633399), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7266798), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3633399), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7266798), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 157129 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 117895 G-vectors FFT dimensions: ( 75, 75, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 816, 96) NL pseudopotentials 2.44 Mb ( 408, 392) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 4365) G-vector shells 0.02 Mb ( 2004) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.78 Mb ( 816, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.15 Mb ( 392, 2, 96) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 79.97440, renormalised to 80.00000 Starting wfc are 244 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 68.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.8 secs total energy = -258.79858691 Ry Harris-Foulkes estimate = -259.42194205 Ry estimated scf accuracy < 0.80264096 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 6.9 total cpu time spent up to now is 27.9 secs total energy = -258.06682663 Ry Harris-Foulkes estimate = -260.91537477 Ry estimated scf accuracy < 11.90044919 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 6.2 total cpu time spent up to now is 37.6 secs total energy = -259.24528508 Ry Harris-Foulkes estimate = -259.29594943 Ry estimated scf accuracy < 0.10085921 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 5.7 total cpu time spent up to now is 46.5 secs total energy = -259.29241910 Ry Harris-Foulkes estimate = -259.30684812 Ry estimated scf accuracy < 0.04186835 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 3.2 total cpu time spent up to now is 52.1 secs total energy = -259.29691563 Ry Harris-Foulkes estimate = -259.30013420 Ry estimated scf accuracy < 0.01359585 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 5.9 total cpu time spent up to now is 58.5 secs total energy = -259.29926787 Ry Harris-Foulkes estimate = -259.29933718 Ry estimated scf accuracy < 0.00020839 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 11.4 total cpu time spent up to now is 71.4 secs total energy = -259.29980773 Ry Harris-Foulkes estimate = -259.29999429 Ry estimated scf accuracy < 0.00082217 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 5.7 total cpu time spent up to now is 77.9 secs total energy = -259.29985123 Ry Harris-Foulkes estimate = -259.29987043 Ry estimated scf accuracy < 0.00004230 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.29E-08, avg # of iterations = 9.0 total cpu time spent up to now is 88.0 secs total energy = -259.29986022 Ry Harris-Foulkes estimate = -259.29988828 Ry estimated scf accuracy < 0.00008960 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.29E-08, avg # of iterations = 6.2 total cpu time spent up to now is 95.4 secs total energy = -259.29987531 Ry Harris-Foulkes estimate = -259.29987668 Ry estimated scf accuracy < 0.00000598 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-09, avg # of iterations = 4.0 total cpu time spent up to now is 101.6 secs total energy = -259.29987638 Ry Harris-Foulkes estimate = -259.29987646 Ry estimated scf accuracy < 0.00000053 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-10, avg # of iterations = 5.4 total cpu time spent up to now is 109.8 secs total energy = -259.29987673 Ry Harris-Foulkes estimate = -259.29987672 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 3.2 total cpu time spent up to now is 116.0 secs total energy = -259.29987675 Ry Harris-Foulkes estimate = -259.29987675 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-11, avg # of iterations = 5.1 total cpu time spent up to now is 123.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14701 PWs) bands (ev): -2.3861 -2.3861 -0.5224 -0.5224 -0.0556 -0.0556 -0.0550 -0.0550 0.3798 0.3798 0.5528 0.5528 0.5632 0.5632 0.8695 0.8695 4.7967 4.7967 5.0197 5.0197 5.0273 5.0273 5.0706 5.0706 5.2030 5.2030 5.9755 5.9755 6.1604 6.1604 6.1840 6.1840 6.3372 6.3372 6.3421 6.3421 6.4677 6.4677 6.7141 6.7141 6.8108 6.8108 6.8118 6.8118 6.8121 6.8121 6.9622 6.9622 8.2808 8.2808 8.3295 8.3295 8.3762 8.3762 8.6436 8.6436 8.7112 8.7112 8.7115 8.7115 8.8923 8.8923 8.9385 8.9385 8.9562 8.9562 8.9784 8.9784 8.9870 8.9870 9.0321 9.0321 9.4441 9.4441 9.9734 9.9734 11.0103 11.0103 11.0939 11.0939 11.3197 11.3197 11.4913 11.4913 11.5105 11.5105 11.5983 11.5983 11.6847 11.6847 11.8526 11.8527 11.8588 11.8589 12.0505 12.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3633 ( 14731 PWs) bands (ev): -2.1279 -2.1279 -0.3657 -0.3657 -0.3138 -0.3138 0.1007 0.1007 0.1022 0.1022 0.5702 0.5702 0.5795 0.5795 0.7946 0.7946 4.5882 4.5882 4.6061 4.6061 5.0998 5.0998 5.3291 5.3291 5.4694 5.4694 5.5448 5.5448 6.0937 6.0937 6.2573 6.2573 6.3881 6.3881 6.6570 6.6570 6.7325 6.7325 6.7594 6.7594 6.9423 6.9423 7.0395 7.0395 7.1035 7.1035 7.3119 7.3119 7.3225 7.3225 8.2497 8.2497 8.3436 8.3436 8.5387 8.5387 8.5432 8.5432 8.7560 8.7560 8.8620 8.8620 9.1159 9.1159 9.1326 9.1326 9.2425 9.2425 9.2636 9.2636 9.3343 9.3343 9.5396 9.5396 9.7648 9.7648 10.8494 10.8494 10.9316 10.9316 11.1719 11.1719 11.2810 11.2810 11.3209 11.3209 11.5709 11.5714 11.5807 11.5808 11.6537 11.6537 11.7321 11.7324 11.7522 11.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7267 ( 14712 PWs) bands (ev): -1.3987 -1.3987 -1.3987 -1.3987 0.2314 0.2314 0.2314 0.2314 0.4232 0.4232 0.4232 0.4232 0.4283 0.4283 0.4283 0.4283 4.6398 4.6398 4.6398 4.6398 4.6600 4.6600 4.6600 4.6600 5.9018 5.9018 5.9018 5.9018 6.2894 6.2894 6.2894 6.2894 6.5314 6.5314 6.5314 6.5314 6.5484 6.5484 6.5484 6.5484 7.4871 7.4871 7.4871 7.4871 7.4945 7.4945 7.4945 7.4945 7.6102 7.6102 7.6102 7.6102 8.4234 8.4234 8.4234 8.4234 8.6307 8.6307 8.6307 8.6307 8.6334 8.6334 8.6334 8.6334 9.3277 9.3277 9.3277 9.3277 9.3471 9.3471 9.3471 9.3471 10.0747 10.0747 10.0747 10.0747 10.9569 10.9569 10.9569 10.9569 11.0373 11.0373 11.0373 11.0373 11.0950 11.0950 11.0950 11.0950 11.6356 11.6357 11.6360 11.6377 11.6617 11.6624 11.6633 11.6693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 14767 PWs) bands (ev): -2.2665 -2.2665 -0.7212 -0.7212 -0.2205 -0.2205 -0.1513 -0.1513 0.3775 0.3775 0.6428 0.6428 0.6997 0.6997 0.9250 0.9250 4.4710 4.4710 4.8915 4.8915 5.2883 5.2883 5.3465 5.3465 5.3857 5.3857 5.8374 5.8374 5.9855 5.9855 6.2033 6.2033 6.4877 6.4877 6.5262 6.5262 6.6846 6.6846 6.9235 6.9235 6.9544 6.9544 7.0332 7.0332 7.1317 7.1317 7.1340 7.1340 7.6901 7.6901 7.9434 7.9434 8.2315 8.2315 8.3356 8.3356 8.3959 8.3959 8.5098 8.5098 8.8326 8.8326 8.8592 8.8592 8.9136 8.9136 9.1157 9.1157 9.1684 9.1684 9.3262 9.3262 9.3889 9.3889 10.4157 10.4157 10.6561 10.6561 10.7112 10.7112 10.8008 10.8008 11.1117 11.1117 11.1739 11.1739 11.2137 11.2137 11.6879 11.6879 11.7552 11.7552 11.8433 11.8433 11.9644 11.9644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8619 0.8619 0.0979 0.0979 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3633 ( 14752 PWs) bands (ev): -2.0187 -2.0187 -0.4879 -0.4879 -0.3319 -0.3319 -0.0402 -0.0402 0.0377 0.0377 0.6359 0.6359 0.6562 0.6562 0.7425 0.7425 4.6246 4.6246 4.8952 4.8952 5.1780 5.1780 5.2346 5.2346 5.4973 5.4973 5.8750 5.8750 6.0926 6.0926 6.2269 6.2269 6.2923 6.2923 6.5463 6.5463 6.7335 6.7335 6.8250 6.8250 6.9369 6.9369 7.1507 7.1507 7.2934 7.2934 7.4126 7.4126 7.5827 7.5827 7.6977 7.6977 7.9818 7.9818 8.3731 8.3731 8.4603 8.4603 8.6397 8.6397 8.7209 8.7209 9.1041 9.1041 9.1551 9.1551 9.3910 9.3910 9.5433 9.5433 9.6262 9.6262 9.8074 9.8074 9.9855 9.9855 10.4471 10.4471 10.5244 10.5244 10.5831 10.5831 10.7752 10.7752 11.1377 11.1377 11.3130 11.3130 11.3437 11.3437 11.5582 11.5583 11.5672 11.5672 11.7263 11.7263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7267 ( 14732 PWs) bands (ev): -1.3167 -1.3167 -1.3167 -1.3167 0.1096 0.1096 0.1100 0.1100 0.3521 0.3521 0.3526 0.3526 0.4233 0.4233 0.4234 0.4234 4.6188 4.6188 4.6282 4.6282 5.2327 5.2327 5.2540 5.2540 5.7525 5.7525 5.7584 5.7584 6.1613 6.1613 6.1971 6.1971 6.5275 6.5275 6.6395 6.6395 6.8289 6.8289 6.8481 6.8481 6.9622 6.9622 6.9741 6.9741 7.1712 7.1712 7.2332 7.2332 7.6706 7.6706 7.6883 7.6883 8.2695 8.2695 8.2994 8.2994 8.6989 8.6989 8.7611 8.7611 9.0343 9.0343 9.0707 9.0707 9.3173 9.3173 9.3274 9.3274 9.4132 9.4132 9.4320 9.4320 9.9611 9.9611 9.9744 9.9744 10.6382 10.6382 10.6810 10.6810 10.7703 10.7703 10.8168 10.8168 11.2142 11.2142 11.2222 11.2222 11.3893 11.3893 11.3983 11.3985 11.6400 11.6406 11.6406 11.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9587 0.9587 0.4994 0.4994 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 14802 PWs) bands (ev): -2.1972 -2.1972 -0.6430 -0.6430 -0.6401 -0.6401 -0.0272 -0.0272 0.3764 0.3764 0.6851 0.6851 0.8525 0.8525 0.8556 0.8556 4.3364 4.3364 5.0536 5.0536 5.0740 5.0740 5.5174 5.5174 5.5275 5.5275 5.7830 5.7830 5.8861 5.8861 6.2425 6.2425 6.5472 6.5472 6.7942 6.7942 6.9550 6.9550 6.9757 6.9757 7.0544 7.0544 7.1224 7.1224 7.1229 7.1229 7.2196 7.2196 7.5232 7.5232 7.8826 7.8826 7.8984 7.8984 7.9770 7.9770 8.3329 8.3329 8.4293 8.4293 8.4461 8.4461 9.0139 9.0139 9.0712 9.0712 9.1994 9.1994 9.2316 9.2316 9.8646 9.8646 9.9058 9.9058 9.9337 9.9337 9.9777 9.9777 10.5261 10.5261 10.6124 10.6124 11.0350 11.0350 11.1328 11.1328 11.3387 11.3387 11.6799 11.6799 11.8194 11.8195 11.8286 11.8289 11.8532 11.8532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9935 0.9935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3633 ( 14769 PWs) bands (ev): -1.9563 -1.9563 -0.4148 -0.4148 -0.4122 -0.4122 -0.3130 -0.3130 0.1633 0.1633 0.6819 0.6819 0.6841 0.6841 0.6930 0.6930 4.7786 4.7786 4.7921 4.7921 5.2500 5.2500 5.4463 5.4463 5.4977 5.4977 5.7260 5.7260 6.1258 6.1258 6.1448 6.1448 6.4550 6.4550 6.5328 6.5328 6.7703 6.7703 6.8942 6.8942 6.9434 6.9434 6.9621 6.9621 7.3230 7.3230 7.6676 7.6676 7.6790 7.6790 7.7153 7.7153 8.0200 8.0200 8.1092 8.1092 8.3648 8.3648 8.3984 8.3984 8.4009 8.4009 9.1263 9.1263 9.4315 9.4315 9.5081 9.5081 9.5109 9.5109 9.8382 9.8382 9.8391 9.8391 10.1707 10.1707 10.2421 10.2421 10.5817 10.5817 10.5964 10.5964 10.6544 10.6544 10.8699 10.8699 10.9302 10.9302 11.3210 11.3210 11.3293 11.3293 11.4940 11.4940 11.9809 11.9811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9980 0.9980 0.8760 0.8760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.7267 ( 14766 PWs) bands (ev): -1.2713 -1.2713 -1.2713 -1.2713 0.1513 0.1513 0.1513 0.1513 0.1536 0.1536 0.1536 0.1536 0.4773 0.4773 0.4773 0.4773 4.9776 4.9776 4.9776 4.9776 5.0175 5.0175 5.0175 5.0175 5.8344 5.8344 5.8344 5.8344 6.3260 6.3260 6.3260 6.3260 6.4279 6.4279 6.4279 6.4279 6.9352 6.9352 6.9352 6.9352 7.0109 7.0109 7.0109 7.0109 7.1632 7.1632 7.1632 7.1632 7.1839 7.1839 7.1839 7.1839 8.6813 8.6813 8.6813 8.6813 8.7626 8.7626 8.7626 8.7626 9.0655 9.0655 9.0655 9.0655 9.4199 9.4199 9.4199 9.4199 9.4266 9.4266 9.4266 9.4266 9.4910 9.4910 9.4910 9.4910 10.8832 10.8832 10.8832 10.8832 11.1243 11.1243 11.1243 11.1243 11.1277 11.1277 11.1277 11.1277 11.2922 11.2922 11.2922 11.2923 11.3804 11.3805 11.3808 11.3841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6810 ev ! total energy = -259.29987676 Ry Harris-Foulkes estimate = -259.29987677 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 100.75960686 Ry hartree contribution = 3.12064347 Ry xc contribution = -163.55048988 Ry ewald contribution = -199.62900247 Ry smearing contrib. (-TS) = -0.00063474 Ry convergence has been achieved in 14 iterations Writing output data file Zr5Sb3As.save init_run : 4.94s CPU 5.09s WALL ( 1 calls) electrons : 115.28s CPU 117.09s WALL ( 1 calls) Called by init_run: wfcinit : 4.16s CPU 4.20s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 101.34s CPU 102.00s WALL ( 15 calls) sum_band : 12.01s CPU 12.57s WALL ( 15 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.12s CPU 0.12s WALL ( 15 calls) newd : 1.67s CPU 2.29s WALL ( 15 calls) mix_rho : 0.14s CPU 0.13s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.40s WALL ( 279 calls) cegterg : 95.20s CPU 95.83s WALL ( 135 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.01s WALL ( 135 calls) addusdens : 0.90s CPU 1.37s WALL ( 15 calls) Called by *egterg: h_psi : 65.08s CPU 65.43s WALL ( 886 calls) s_psi : 5.71s CPU 5.66s WALL ( 886 calls) g_psi : 0.15s CPU 0.15s WALL ( 742 calls) cdiaghg : 15.44s CPU 15.65s WALL ( 868 calls) cegterg:over : 4.55s CPU 4.52s WALL ( 742 calls) cegterg:upda : 4.21s CPU 4.29s WALL ( 742 calls) cegterg:last : 1.93s CPU 1.94s WALL ( 168 calls) cdiaghg:chol : 0.92s CPU 0.95s WALL ( 868 calls) cdiaghg:inve : 0.70s CPU 0.70s WALL ( 868 calls) cdiaghg:para : 1.18s CPU 1.26s WALL ( 1736 calls) Called by h_psi: h_psi:vloc : 52.52s CPU 52.89s WALL ( 886 calls) h_psi:vnl : 12.35s CPU 12.33s WALL ( 886 calls) add_vuspsi : 6.28s CPU 6.25s WALL ( 886 calls) General routines calbec : 7.78s CPU 7.76s WALL ( 1021 calls) fft : 0.27s CPU 0.29s WALL ( 459 calls) ffts : 0.07s CPU 0.06s WALL ( 120 calls) fftw : 56.97s CPU 57.28s WALL ( 203940 calls) interpolate : 0.13s CPU 0.13s WALL ( 120 calls) Parallel routines fft_scatter : 15.21s CPU 15.55s WALL ( 204519 calls) PWSCF : 2m 3.37s CPU 2m 6.64s WALL This run was terminated on: 19:38:17 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=